# generated using pymatgen
data_TeW47S96
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.14455100
_cell_length_b   22.10622300
_cell_length_c   14.20054100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeW47S96
_chemical_formula_sum   'Te1 W47 S96'
_cell_volume   6009.86369232
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Te  Te1  1  0.000000  0.749766  0.500000  1
  W  W2  1  0.086894  0.878373  0.500000  1
  W  W3  1  0.000000  0.497477  0.500000  1
  W  W4  1  0.084847  0.620531  0.500000  1
  W  W5  1  0.171638  0.751046  0.500000  1
  W  W6  1  0.252153  0.876315  0.500000  1
  W  W7  1  -0.000000  0.249346  0.499999  1
  W  W8  1  0.083599  0.373648  0.499999  1
  W  W9  1  0.167226  0.498060  0.500000  1
  W  W10  1  0.250303  0.624741  0.500000  1
  W  W11  1  0.335028  0.750536  0.500000  1
  W  W12  1  0.417430  0.875710  0.500000  1
  W  W13  1  0.000000  0.000350  0.500000  1
  W  W14  1  0.083557  0.125039  0.500000  1
  W  W15  1  0.166979  0.249561  0.499999  1
  W  W16  1  0.250420  0.374239  0.499999  1
  W  W17  1  0.333563  0.499661  0.500000  1
  W  W18  1  0.416853  0.624926  0.500000  1
  W  W19  1  0.500000  0.750292  0.500000  1
  W  W20  1  0.582570  0.875710  0.500000  1
  W  W21  1  0.168198  0.001340  0.500000  1
  W  W22  1  0.250656  0.125543  0.500000  1
  W  W23  1  0.333703  0.250063  0.499999  1
  W  W24  1  0.416804  0.374955  0.500000  1
  W  W25  1  0.500000  0.499916  0.500000  1
  W  W26  1  0.583147  0.624926  0.500000  1
  W  W27  1  0.664972  0.750536  0.500000  1
  W  W28  1  0.747847  0.876315  0.500000  1
  W  W29  1  0.334246  0.000987  0.500000  1
  W  W30  1  0.416976  0.125588  0.500000  1
  W  W31  1  0.500000  0.250292  0.500000  1
  W  W32  1  0.583196  0.374955  0.500000  1
  W  W33  1  0.666437  0.499661  0.500000  1
  W  W34  1  0.749697  0.624741  0.500000  1
  W  W35  1  0.828362  0.751046  0.500000  1
  W  W36  1  0.913106  0.878373  0.500000  1
  W  W37  1  0.500000  0.000768  0.500000  1
  W  W38  1  0.583024  0.125588  0.500000  1
  W  W39  1  0.666297  0.250062  0.500000  1
  W  W40  1  0.749580  0.374239  0.500000  1
  W  W41  1  0.832774  0.498060  0.500000  1
  W  W42  1  0.915153  0.620531  0.500000  1
  W  W43  1  0.665754  0.000987  0.500000  1
  W  W44  1  0.749344  0.125543  0.500000  1
  W  W45  1  0.833021  0.249561  0.499999  1
  W  W46  1  0.916401  0.373647  0.499999  1
  W  W47  1  0.831802  0.001340  0.500000  1
  W  W48  1  0.916443  0.125039  0.500000  1
  S  S49  1  0.092434  0.796323  0.385981  1
  S  S50  1  0.169512  0.918903  0.388672  1
  S  S51  1  0.084014  0.538235  0.388750  1
  S  S52  1  0.166704  0.666572  0.390379  1
  S  S53  1  0.253355  0.792898  0.388672  1
  S  S54  1  0.334760  0.917785  0.388960  1
  S  S55  1  0.083481  0.290716  0.389121  1
  S  S56  1  0.167076  0.415190  0.389068  1
  S  S57  1  0.250237  0.541177  0.389422  1
  S  S58  1  0.333685  0.666663  0.389408  1
  S  S59  1  0.417543  0.792247  0.388990  1
  S  S60  1  0.500000  0.917526  0.388961  1
  S  S61  1  0.083620  0.041917  0.389337  1
  S  S62  1  0.166954  0.166541  0.389146  1
  S  S63  1  0.250316  0.291209  0.389110  1
  S  S64  1  0.333514  0.416401  0.389215  1
  S  S65  1  0.416733  0.541563  0.389280  1
  S  S66  1  0.500000  0.666709  0.389285  1
  S  S67  1  0.582457  0.792247  0.388990  1
  S  S68  1  0.665240  0.917785  0.388960  1
  S  S69  1  0.251097  0.042674  0.388966  1
  S  S70  1  0.333785  0.167064  0.389042  1
  S  S71  1  0.416814  0.291825  0.389106  1
  S  S72  1  0.500000  0.416672  0.389192  1
  S  S73  1  0.583267  0.541563  0.389280  1
  S  S74  1  0.666315  0.666663  0.389407  1
  S  S75  1  0.746645  0.792898  0.388672  1
  S  S76  1  0.830488  0.918903  0.388671  1
  S  S77  1  0.417118  0.042497  0.388985  1
  S  S78  1  0.500000  0.167204  0.389039  1
  S  S79  1  0.583186  0.291825  0.389106  1
  S  S80  1  0.666485  0.416401  0.389215  1
  S  S81  1  0.749763  0.541177  0.389422  1
  S  S82  1  0.833296  0.666572  0.390379  1
  S  S83  1  0.907566  0.796323  0.385981  1
  S  S84  1  0.000000  0.916779  0.390346  1
  S  S85  1  0.582882  0.042497  0.388985  1
  S  S86  1  0.666215  0.167064  0.389042  1
  S  S87  1  0.749684  0.291209  0.389110  1
  S  S88  1  0.832924  0.415190  0.389068  1
  S  S89  1  0.915987  0.538235  0.388750  1
  S  S90  1  0.000000  0.657356  0.385966  1
  S  S91  1  0.748904  0.042674  0.388966  1
  S  S92  1  0.833046  0.166541  0.389146  1
  S  S93  1  0.916518  0.290716  0.389121  1
  S  S94  1  0.000000  0.414711  0.389050  1
  S  S95  1  0.916380  0.041917  0.389336  1
  S  S96  1  0.000000  0.166297  0.389199  1
  S  S97  1  0.092435  0.796323  0.614019  1
  S  S98  1  0.169512  0.918902  0.611329  1
  S  S99  1  0.084014  0.538235  0.611251  1
  S  S100  1  0.166704  0.666573  0.609621  1
  S  S101  1  0.253355  0.792898  0.611328  1
  S  S102  1  0.334760  0.917785  0.611040  1
  S  S103  1  0.083482  0.290716  0.610879  1
  S  S104  1  0.167076  0.415190  0.610932  1
  S  S105  1  0.250237  0.541177  0.610579  1
  S  S106  1  0.333685  0.666663  0.610593  1
  S  S107  1  0.417543  0.792247  0.611010  1
  S  S108  1  0.500000  0.917526  0.611039  1
  S  S109  1  0.083620  0.041917  0.610664  1
  S  S110  1  0.166954  0.166541  0.610855  1
  S  S111  1  0.250316  0.291209  0.610890  1
  S  S112  1  0.333514  0.416401  0.610785  1
  S  S113  1  0.416733  0.541563  0.610720  1
  S  S114  1  0.500000  0.666709  0.610715  1
  S  S115  1  0.582457  0.792247  0.611010  1
  S  S116  1  0.665240  0.917785  0.611040  1
  S  S117  1  0.251097  0.042674  0.611035  1
  S  S118  1  0.333785  0.167064  0.610959  1
  S  S119  1  0.416814  0.291825  0.610895  1
  S  S120  1  0.500000  0.416671  0.610806  1
  S  S121  1  0.583267  0.541563  0.610720  1
  S  S122  1  0.666315  0.666663  0.610593  1
  S  S123  1  0.746645  0.792898  0.611327  1
  S  S124  1  0.830488  0.918902  0.611329  1
  S  S125  1  0.417118  0.042497  0.611016  1
  S  S126  1  0.500000  0.167204  0.610961  1
  S  S127  1  0.583186  0.291825  0.610895  1
  S  S128  1  0.666485  0.416401  0.610785  1
  S  S129  1  0.749763  0.541177  0.610579  1
  S  S130  1  0.833296  0.666573  0.609621  1
  S  S131  1  0.907565  0.796323  0.614019  1
  S  S132  1  0.000000  0.916779  0.609654  1
  S  S133  1  0.582882  0.042497  0.611016  1
  S  S134  1  0.666215  0.167064  0.610959  1
  S  S135  1  0.749684  0.291209  0.610890  1
  S  S136  1  0.832924  0.415190  0.610932  1
  S  S137  1  0.915987  0.538235  0.611251  1
  S  S138  1  0.000000  0.657356  0.614035  1
  S  S139  1  0.748904  0.042674  0.611035  1
  S  S140  1  0.833046  0.166541  0.610854  1
  S  S141  1  0.916518  0.290717  0.610879  1
  S  S142  1  -0.000000  0.414711  0.610950  1
  S  S143  1  0.916380  0.041917  0.610664  1
  S  S144  1  -0.000000  0.166297  0.610801  1
